potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide

C219H227BrCl9F6KN21NaO35S15-2 — CID 162137165

IUPACpotassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide
SMILESC.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCCS(=O)(=O)[O-])/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CC(C)S(=O)(=O)[O-].CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-].CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(C)ccc4[n+]3C)CC(c3ccccc3)C1)N2C.[Br-].[K+].[Na+]
InChIInChI=1S/C36H39ClN4O7S2.C32H35Cl2N3O6S3.C32H31N2S2.C29H30Cl2F6N4O6S2.C29H29Cl2N3O7S2.C29H32N2O3S3.C24H23Cl2N3O3.C7H8O3S.CH4.BrH.K.Na/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27;1-4-22(16-30-35(5-2)27-18-25(33)26(34)19-28(27)37(30)20-21(3)46(41,42)43)17-31-36(14-8-9-15-45(38,39)40)32-24-11-7-6-10-23(24)12-13-29(32)44-31;1-21-10-12-27-29(14-21)35-31(33(27)3)19-23-16-24(18-26(17-23)25-8-6-5-7-9-25)20-32-34(4)28-13-11-22(2)15-30(28)36-32;1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;1-2-32-24-17-22(30)23(31)18-25(24)33(12-6-14-42(35,36)37)28(32)19-29-34(13-7-15-43(38,39)40)26-16-21(10-11-27(26)41-29)20-8-4-3-5-9-20;1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28;1-3-27-19-14-16(25)17(26)15-20(19)29(13-12-24(30)31)22(27)10-7-11-23-28(4-2)18-8-5-6-9-21(18)32-23;1-6-2-4-7(5-3-6)11(8,9)10;;;;/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47);6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H-,38,39,40,41,42,43);5-16,19-20,26H,17-18H2,1-4H3;5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38,39,40);5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3;5-11,14-15H,3-4,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10);1H4;1H;;/q;;+1;;;;;;;;2*+1/p-5
InChIKeyZKIWEBFQCQQFAF-UHFFFAOYSA-I
MW4769.40 g/mol
LogP38.32
Rot. Bonds68

About potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide

potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide (PubChem CID 162137165) has the molecular formula C219H227BrCl9F6KN21NaO35S15-2 and a molecular weight of 4769.40 g/mol. Its IUPAC name is potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide.

Molecular Properties

Compound Namepotassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide
PubChem CID162137165
Molecular FormulaC219H227BrCl9F6KN21NaO35S15-2
Molecular Weight4769.40 g/mol
Exact Mass4759.83
IUPAC Namepotassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide
SMILESC.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCCS(=O)(=O)[O-])/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CC(C)S(=O)(=O)[O-].CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-].CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(C)ccc4[n+]3C)CC(c3ccccc3)C1)N2C.[Br-].[K+].[Na+]
InChIInChI=1S/C36H39ClN4O7S2.C32H35Cl2N3O6S3.C32H31N2S2.C29H30Cl2F6N4O6S2.C29H29Cl2N3O7S2.C29H32N2O3S3.C24H23Cl2N3O3.C7H8O3S.CH4.BrH.K.Na/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27;1-4-22(16-30-35(5-2)27-18-25(33)26(34)19-28(27)37(30)20-21(3)46(41,42)43)17-31-36(14-8-9-15-45(38,39)40)32-24-11-7-6-10-23(24)12-13-29(32)44-31;1-21-10-12-27-29(14-21)35-31(33(27)3)19-23-16-24(18-26(17-23)25-8-6-5-7-9-25)20-32-34(4)28-13-11-22(2)15-30(28)36-32;1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;1-2-32-24-17-22(30)23(31)18-25(24)33(12-6-14-42(35,36)37)28(32)19-29-34(13-7-15-43(38,39)40)26-16-21(10-11-27(26)41-29)20-8-4-3-5-9-20;1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28;1-3-27-19-14-16(25)17(26)15-20(19)29(13-12-24(30)31)22(27)10-7-11-23-28(4-2)18-8-5-6-9-21(18)32-23;1-6-2-4-7(5-3-6)11(8,9)10;;;;/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47);6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H-,38,39,40,41,42,43);5-16,19-20,26H,17-18H2,1-4H3;5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38,39,40);5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3;5-11,14-15H,3-4,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10);1H4;1H;;/q;;+1;;;;;;;;2*+1/p-5
InChIKeyZKIWEBFQCQQFAF-UHFFFAOYSA-I
XLogP38.32
TPSA743.48 Ų
H-Bond Donors1
H-Bond Acceptors53
Rotatable Bonds68
Heavy Atoms308
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004769.40
LogP ≤ 538.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1053

Analyze potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide with MolForge

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What is the IUPAC name of potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide?
The IUPAC name of potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide (CID 162137165) is potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide.
What is the SMILES notation for potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide?
The canonical SMILES for potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide is C.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCCS(=O)(=O)[O-])/C=C1/N(CC)c2cc(Cl)c(Cl)cc2N1CC(C)S(=O)(=O)[O-].CCC(=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCCS(=O)(=O)[O-])/C=C1\N(CC)c2cc(Cl)c(C#N)cc2N1CCCCS(=O)(=O)[O-].CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)N(CCC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CCCS(=O)(=O)[O-])CC(C)(C)C2)Sc2ccccc21.CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(C)ccc4[n+]3C)CC(c3ccccc3)C1)N2C.[Br-].[K+].[Na+].
What is the InChIKey of potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide?
The InChIKey is ZKIWEBFQCQQFAF-UHFFFAOYSA-I. The full InChI is InChI=1S/C36H39ClN4O7S2.C32H35Cl2N3O6S3.C32H31N2S2.C29H30Cl2F6N4O6S2.C29H29Cl2N3O7S2.C29H32N2O3S3.C24H23Cl2N3O3.C7H8O3S.CH4.BrH.K.Na/c1-3-26(20-35-39(4-2)32-24-30(37)29(25-38)23-31(32)40(35)16-8-10-18-49(42,43)44)21-36-41(17-9-11-19-50(45,46)47)33-22-28(14-15-34(33)48-36)27-12-6-5-7-13-27;1-4-22(16-30-35(5-2)27-18-25(33)26(34)19-28(27)37(30)20-21(3)46(41,42)43)17-31-36(14-8-9-15-45(38,39)40)32-24-11-7-6-10-23(24)12-13-29(32)44-31;1-21-10-12-27-29(14-21)35-31(33(27)3)19-23-16-24(18-26(17-23)25-8-6-5-7-9-25)20-32-34(4)28-13-11-22(2)15-30(28)36-32;1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;1-2-32-24-17-22(30)23(31)18-25(24)33(12-6-14-42(35,36)37)28(32)19-29-34(13-7-15-43(38,39)40)26-16-21(10-11-27(26)41-29)20-8-4-3-5-9-20;1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28;1-3-27-19-14-16(25)17(26)15-20(19)29(13-12-24(30)31)22(27)10-7-11-23-28(4-2)18-8-5-6-9-21(18)32-23;1-6-2-4-7(5-3-6)11(8,9)10;;;;/h5-7,12-15,20-24H,3-4,8-11,16-19H2,1-2H3,(H-,42,43,44,45,46,47);6-7,10-13,16-19,21H,4-5,8-9,14-15,20H2,1-3H3,(H-,38,39,40,41,42,43);5-16,19-20,26H,17-18H2,1-4H3;5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);3-5,8-11,16-19H,2,6-7,12-15H2,1H3,(H-,35,36,37,38,39,40);5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3;5-11,14-15H,3-4,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10);1H4;1H;;/q;;+1;;;;;;;;2*+1/p-5.
What are the key properties of potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide?
potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide has a molecular weight of 4769.40 g/mol, XLogP of 38.32, 68 rotatable bonds, 1 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;4-[(2E)-5-chloro-6-cyano-3-ethyl-2-[(2E)-2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]benzimidazol-1-yl]butane-1-sulfonate;3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propanoic acid;3-[5,6-dichloro-3-ethyl-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate;4-[2-[(Z)-2-[(Z)-[5,6-dichloro-1-ethyl-3-(2-sulfonatopropyl)benzimidazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]butane-1-sulfonate;2-[[3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenylcyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole;3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;methane;4-methylbenzenesulfonate;bromide is sourced from PubChem (CID 162137165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).